#!/usr/bin/env python

#   rsp_esr
#   -------
#   Molecule:         ClO2
#   Wave Function:    Open-shell SCF
#   Test Purpose:     Single-point calculation of ESR parameters

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()

f.add(string = 'The following one-electron property integrals are calculated')
f.add(string = '- overlap integrals')
f.add(string = '- Fermi contact integrals')
f.add(string = '(Dirac delta function integrals)')
f.add(string = '- spin-dipole integrals')
f.add(string = '(electron spin - nuclear moment coupling)')
f.add(string = 'Integrals for all indirect spin-spin coupling and/or shielding tensors are calculated.')

f.add(string = 'Number of coordinates in each symmetry',
      rel_tolerance = 1.0e-3)

f.add(string = 'Number of orbitals in each symmetry',
      rel_tolerance = 1.0e-3)

f.add(string = 'Final HF energy:',
      rel_tolerance = 1.0e-12)

f.add(string = 'TRIPLET OPERATOR:',
      abs_tolerance = 1.0e-4)

test.run(['rsp_esr.dal'], ['rsp_esr.mol'], f={'out': f})

sys.exit(test.return_code)
